Chemical identity

Venlafaxine Related Compound A / Venlafaxine EP Impurity D / N-Desmethyl Venlafaxine Hydrochloride

CAS 93413-90-2 · C16H26ClNO2

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-30713
PubChem CID13520312
NameVenlafaxine Related Compound A / Venlafaxine EP Impurity D / N-Desmethyl Venlafaxine Hydrochloride
CAS RN93413-90-2
Molecular formulaC16H26ClNO2
Molecular weight299.84 g/mol
IUPAC name1-[(1RS)-1-(4-Methoxyphenyl)-2-(methylamino)ethyl]cyclohexanol Hydrochloride
InChIKeyHWPAFKGYJZARRM-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 13520312
Two-dimensional chemical structure of Venlafaxine Related Compound A / Venlafaxine EP Impurity D / N-Desmethyl Venlafaxine Hydrochloride, CAS 93413-90-2
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres1
Ring count2
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESOC1(C(C2=CC=C(OC)C=C2)CNC)CCCCC1.[H]Cl
InChINot listed
Formula from structureC16H26ClNO2
Molecular weight from structure299.84 g/mol

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres1Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Venlafaxine Related Compound A / Venlafaxine EP Impurity D / N-Desmethyl Venlafaxine Hydrochloride with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Venlafaxine Related Compound A / Venlafaxine EP Impurity D / N-Desmethyl Venlafaxine Hydrochloride, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C16H25ClN2O3
Candidate SMILES
COc1ccc(C(CN(C)N=O)C2(O)CCCCC2)cc1.Cl

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 93413-90-2 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 93413-90-2 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

06Names and relationships

Associated parent compound

Venlafaxine

View API and impurity family

Other names

  • Venlafaxine Related Compound A
  • N-Desmethyl Venlafaxine Hydrochloride
  • Venlafaxine EP Impurity D

Related records from the same parent family

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources